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Adjoint Sensitivity Method for Kohn-Sham Equations

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Abstract

We study the discrete adjoint to Roothan equations and develop a fast approach to calculate the total derivative of KS-DFT electronic energy with respect to parameters of exchange-correlation functional, proving it both theoretically and computationally correct.

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Supplementary weblinks

Prototype of RKS-LDA adjoint sensitivity method

https://github.com/grinisrit/noa/blob/master/docs/qc/Adjoint_Sensitivity_Method_for_Kohn_Sham_Equations.ipynb

Jupyter notebook containing adjoint sensitivity method prototype for RKS-LDA calculations.

Version History

Mar 30, 2023 Version 2

Mar 15, 2023 Version 1

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The content is available under CC BY NC ND 4.0 License CreativeCommons.org

DOI

10.26434/chemrxiv-2023-jp112

Author’s competing interest statement

The author(s) have declared they have no conflict of interest with regard to this content

Ethics

The author(s) declare that they have sought and gained approval from the relevant ethics committee/IRB for this research and its publication.

Keywords

DFT

Differentiable Programming

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This content is an early or alternative research output and has not been peer-reviewed at the time of posting.